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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	large_basis_C-1_NiIXy2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1861.05447589; Eh
	30-Aug-2018	large_basis_D-1_NiIPhen2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1546.39870797; Eh
	30-Aug-2018	large_basis_THF_THF_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-232.533030898; Eh
	6-Aug-2020	/freq/gasses CH3F	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-23.97163700; eV
	30-Aug-2018	large_basis_TS-B-5-6-Br_NiIMes2_ossts_PhBr_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2263.26214208; Eh
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-404.71854097; eV
	30-Aug-2018	large_basis_B-5-Br_NiIMes2_BrPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2263.28686329; Eh
	30-Aug-2018	large_basis_A-6-Br_NiBrITMe2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-949.818278044; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS28_S29 TSS28-S29_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1394.8517558; Eh
	30-Aug-2018	large_basis_A-2-Br_NiITMe2_eta2_PhBr_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1181.46957691; Eh

Results 26571-26580 of 104508 (Search time: 0.017 seconds).